ABSTRACT
We present a first-principles study on the structural changes induced by charge trapping that occurs after photoexcitation in nitrogen-doped titanium oxide (N-TiO2). The charge trapping site and the corresponding K edge EXAFS spectra of Ti atoms were predicted and compared with those obtained by an experiment under ultraviolet (UV) light excitation. The results indicate that charge trapping occurs in the neighborhood of the oxygen vacancy (O-vac) sites. Furthermore, our calculations show that the O-vac site significantly affects the EXAFS spectra, while substitutional nitrogen doping for an oxygen site in the vicinity of the O-vac site is insensitive in the EXAFS spectra. Based on this observation combined with the knowledge from previous experiments, we propose a charge trapping process where the UV light-excited electron migrates at the O-vac site in bulk (â¼300 ps) while the visible light-excited electron (N 2p â Ti 3d) is immediately trapped at the O-vac site neighboring the N site (â¼1 ps).
ABSTRACT
Using an operando time-resolved XAFS technique at the Cu and Ce K-edges, we have discovered that the synchronization of Cu and Ce valence change in Cu/CeO2 under periodic (rich-lean cycling) operation can improve the catalytic activity for NO reduction at low temperature.
